3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

C21H21FN4O2S — CID 56539245

IUPAC3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESCC(=O)c1ccc(N2CCN(Cn3c(-c4ccccn4)csc3=O)CC2)c(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-15(27)16-5-6-19(17(22)12-16)25-10-8-24(9-11-25)14-26-20(13-29-21(26)28)18-4-2-3-7-23-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNWIZRPHSNLCQNT-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.09
Rot. Bonds5

About 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one

3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (PubChem CID 56539245) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
PubChem CID56539245
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
SMILESCC(=O)c1ccc(N2CCN(Cn3c(-c4ccccn4)csc3=O)CC2)c(F)c1
InChIInChI=1S/C21H21FN4O2S/c1-15(27)16-5-6-19(17(22)12-16)25-10-8-24(9-11-25)14-26-20(13-29-21(26)28)18-4-2-3-7-23-18/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNWIZRPHSNLCQNT-UHFFFAOYSA-N
XLogP3.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one (CID 56539245) is 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is CC(=O)c1ccc(N2CCN(Cn3c(-c4ccccn4)csc3=O)CC2)c(F)c1.
What is the InChIKey of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
The InChIKey is NWIZRPHSNLCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-15(27)16-5-6-19(17(22)12-16)25-10-8-24(9-11-25)14-26-20(13-29-21(26)28)18-4-2-3-7-23-18/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one?
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one has a molecular weight of 412.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one is sourced from PubChem (CID 56539245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).